3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran

C12H13ClOS — CID 65152525

IUPAC3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2cccs2)c1C
InChIInChI=1S/C12H13ClOS/c1-7-8(2)14-9(3)11(7)12(13)10-5-4-6-15-10/h4-6,12H,1-3H3
InChIKeyDILRUKJGEGEEES-UHFFFAOYSA-N
MW240.75 g/mol
LogP4.59
Rot. Bonds2

About 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran

3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran (PubChem CID 65152525) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran.

Molecular Properties

Compound Name3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran
PubChem CID65152525
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran
SMILESCc1oc(C)c(C(Cl)c2cccs2)c1C
InChIInChI=1S/C12H13ClOS/c1-7-8(2)14-9(3)11(7)12(13)10-5-4-6-15-10/h4-6,12H,1-3H3
InChIKeyDILRUKJGEGEEES-UHFFFAOYSA-N
XLogP4.59
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran?
The IUPAC name of 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran (CID 65152525) is 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran.
What is the SMILES notation for 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran?
The canonical SMILES for 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran is Cc1oc(C)c(C(Cl)c2cccs2)c1C.
What is the InChIKey of 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran?
The InChIKey is DILRUKJGEGEEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-7-8(2)14-9(3)11(7)12(13)10-5-4-6-15-10/h4-6,12H,1-3H3.
What are the key properties of 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran?
3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran has a molecular weight of 240.75 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran is sourced from PubChem (CID 65152525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).